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EC number: 259-097-5 | CAS number: 54322-33-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Acute oral toxicity:
LD50 was estimated to be 4547 mg/kg bw when male and female rats were orally exposed with methanetrisulfonic acid.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR Toolbox version 3.4and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material: Methanetrisulfonic acid
- Molecular formula: CH409S3
- Molecular weight: 256.232 g/mol
- Smiles notation: O=S(=O)(C(S(=O)(=O)O)S(=O)(=O)O)O
- InChl: 1S/CH4O9S3/c2-11(3,4)1(12(5,6)7)13(8,9)10/h1H,(H,2,3,4)(H,5,6,7)(H,8,9,10)
- Substance type: Organic
- Physical state: Solid - Species:
- rat
- Strain:
- not specified
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 4547 mg/kg
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 4 547 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 4547 mg/kg bw when male and female rats were orally exposed with methanetrisulfonic acid.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for methanetrisulfonic acid. The LD50 was estimated to be 4547 mg/kg bw when male and female rats were orally exposed with methanetrisulfonic acid.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and ("v"
and (
not "w")
)
)
and ("x"
and "y" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Sulfonic acid by Organic
Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Overlapping groups AND Sulfonic
acid by Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O)
OR S(=O)N{-S(=O); P(=O)} OR Suflur {v+4} or {v+6} OR Sulfinic acid
[-S(=O)OH] OR Sulphonate, aliphatic attach [-SO2-O] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Sulfonic acid AND Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide
(=O) AND S(=O)N{-S(=O); P(=O)} AND Suflur {v+4} or {v+6} AND Sulfinic
acid [-S(=O)OH] AND Sulphonate, aliphatic attach [-SO2-O] by Organic
functional groups (US EPA)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Nucleophilic
addition reaction with cycloisomerization OR AN2 >> Nucleophilic
addition reaction with cycloisomerization >> Hydrazine Derivatives OR
AN2 >> Schiff base formation OR AN2 >> Schiff base formation >>
Polarized Haloalkene Derivatives OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Polarized Haloalkene Derivatives OR Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction
>> DNA intercalation >> Fused-Ring Nitroaromatics OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
OR Non-covalent interaction >> DNA intercalation >> Quinones and
Trihydroxybenzenes OR Non-specific OR Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases >> Specific Imine and Thione Derivatives OR
Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR
Radical >> Radical mechanism via ROS formation (indirect) >> Amino
Anthraquinones OR Radical >> Radical mechanism via ROS formation
(indirect) >> Diazenes and Azoxyalkanes OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary
Aromatic Amines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Hydrazine Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >> Nitro
Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitrobiphenyls and Bridged Nitrobiphenyls OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones and
Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> Radical mechanism via ROS formation (indirect) >> Specific Imine and
Thione Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) >> Thiols OR Radical >> ROS formation after GSH depletion
(indirect) OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR SN1 OR SN1 >> Alkylation by carbenium ion formed OR SN1
>> Alkylation by carbenium ion formed >> Diazoalkanes OR SN1 >> Direct
nucleophilic attack on diazonium cation (DNA alkylation) OR SN1 >>
Direct nucleophilic attack on diazonium cation (DNA alkylation) >>
Diazenes and Azoxyalkanes OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Fused-Ring Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after nitrenium ion
formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitrobiphenyls and
Bridged Nitrobiphenyls OR SN1 >> Nucleophilic substitution on diazonium
ion OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific
Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation involving a
leaving group after metabolic activation OR SN2 >> Acylation involving a
leaving group after metabolic activation >> Geminal Polyhaloalkane
Derivatives OR SN2 >> Alkylation, direct acting epoxides and related OR
SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation OR SN2 >> Alkylation, direct
acting epoxides and related after P450-mediated metabolic activation >>
Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation >> Polarized Haloalkene Derivatives OR SN2 >> Direct
nucleophilic attack on diazonium cation OR SN2 >> Direct nucleophilic
attack on diazonium cation >> Hydrazine Derivatives OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after
thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR
SN2 >> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and
activated sp2 carbon atom >> Polarized Haloalkene Derivatives by DNA
binding by OASIS v.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Thiophenes-Michael addition OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael
addition >> Polarised Alkenes-Michael addition OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR
Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR Schiff base formers OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal OR Schiff base formers >>
Chemicals Activated by P450 to Glyoxal >> Ethylenediamines (including
piperazine) OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium
Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1
>> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >>
Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion
formation >> Primary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Tertiary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Unsaturated heterocyclic azo OR SN2 OR SN2 >> P450
Mediated Epoxidation OR SN2 >> P450 Mediated Epoxidation >>
Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - ketones OR Michael addition >> Quinones and
Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type
Chemicals >> Quinone-imine OR SNAr OR SNAr >> Nucleophilic aromatic
substitution OR SNAr >> Nucleophilic aromatic substitution >>
Halo-triazines by Protein binding by OECD
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Similarity
boundary:Target:
OS(=O)(=O)C(S(O)(=O)=O)S(O)(=O)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
OS(=O)(=O)C(S(O)(=O)=O)S(O)(=O)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Ketones OR Phenols OR Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Not categorized by US-EPA New
Chemical Categories
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Anionic Surfactants by US-EPA
New Chemical Categories
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -5.04
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.59
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 4 547 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, methanetrisulfonic acid has been investigated for acute oral toxicity to a greater or lesser extent. Study based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for methanetrisulfonic acid along with the study available on structurally similar read across substance 1,3,6-Naphthalenetrisulfonic acid, 7-amino- (CAS no 118-03-6) and 2-Amino-1,5-naphthalenedisulfonic acid (CAS no 117-62-4). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for methanetrisulfonic acid. The LD50 was estimated to be 4547 mg/kg bw when male and female rats were orally exposed with methanetrisulfonic acid.
In another experimental study summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET Database Lite Browse Advanced, 2017) on structurally similar read across substance 1,3,6-Naphthalenetrisulfonic acid, 7-amino- (CAS no 118-03-6), rats were treated with 2-methyl-2- propene-1-sulfonic acid, sodium salt in the concentration of 13000 mg/kg bw orally. 50 % mortality was observed in 5000 mg/kg bw. Therefore, LD50 was considered to be 13000 mg/kg bw when rats were treated with 1,3,6-Naphthalenetrisulfonic acid, 7-amino-.
This is further supported by study summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET Database Lite Browse Advanced, 2017) on structurally similar read across substance 2-Amino-1,5-naphthalenedisulfonic acid (CAS no 117-62-4), rats were treated with 2-Amino-1,5-naphthalenedisulfonic acid in the concentration of 5430 mg/kg bw orally. 50 % mortality was observed in 5430 mg/kg bw. Therefore, LD50 was considered to be 5430 mg/kg bw when rats were treated with 2-Amino-1,5-naphthalenedisulfonic acid.
Thus, based on the above predictions on methanetrisulfonic acid, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, methanetrisulfonic acid can be “Not classified” for acute oral toxicity.
Justification for classification or non-classification
Based on the above predictions on methanetrisulfonic acid, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, methanetrisulfonic acid can be “Not classified” for acute oral toxicity.
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